FMO DATABASE

FMODB ID: N949Q

Calculation Name: 4DNG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DNG

Chain ID: A

ChEMBL ID:

UniProt ID: P94358

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	456
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8152067.491998
FMO2-HF: Nuclear repulsion	7977827.697495
FMO2-HF: Total energy	-174239.794503
FMO2-MP2: Total energy	-174749.795675

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-35.874	-32.46	19.521	-11.498	-11.436	-0.098

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.067 / q_NPA : -0.041

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.060	0.028	3.048	-6.104	-2.535	0.449	-1.767	-2.251	0.004
4	A	4	GLU	-1	-0.773	-0.891	5.098	2.344	2.517	-0.001	-0.015	-0.156	0.000
5	A	5	THR	0	-0.051	-0.042	7.225	-0.268	-0.268	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.104	-0.031	7.664	-0.185	-0.185	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.025	0.008	10.365	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.916	0.957	13.459	-0.285	-0.285	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.072	0.041	15.509	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.025	0.001	15.847	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.045	0.007	17.914	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.011	-0.003	21.555	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.012	0.006	19.417	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.884	0.950	18.530	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.024	-0.014	12.222	0.035	0.035	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.062	-0.030	17.203	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.001	-0.008	19.818	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.014	-0.002	20.787	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.952	-0.987	23.147	0.106	0.106	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.051	-0.039	26.249	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.028	-0.003	26.985	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.750	0.847	26.428	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.002	-0.020	21.370	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.954	-0.966	20.769	0.098	0.098	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.840	-0.889	18.116	0.314	0.314	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.028	-0.008	13.869	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.012	-0.011	15.273	0.071	0.071	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.025	0.022	13.974	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.001	-0.001	15.664	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.044	-0.021	17.708	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.798	-0.888	16.849	0.227	0.227	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.045	-0.002	19.035	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.089	-0.056	15.589	0.043	0.043	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.014	-0.002	15.413	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.073	-0.023	9.794	0.104	0.104	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.038	-0.040	11.000	0.140	0.140	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.016	-0.008	13.488	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.000	0.005	16.136	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.031	-0.005	17.749	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.017	-0.003	20.583	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.017	-0.005	22.723	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.023	0.027	24.389	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.059	0.016	28.164	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.851	0.916	30.734	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.054	0.020	24.165	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.008	0.016	26.249	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.940	-0.978	27.899	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.798	-0.879	28.643	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.011	0.002	25.233	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.022	-0.011	27.122	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.943	-0.958	29.632	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.049	-0.044	25.950	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.004	0.008	26.861	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.009	0.001	28.209	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.946	0.968	31.022	0.026	0.026	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.027	0.014	27.027	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.022	0.030	29.155	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.852	0.932	30.511	0.059	0.059	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.841	-0.915	30.356	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.017	0.015	24.187	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.032	-0.004	29.414	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.726	0.850	32.293	0.069	0.069	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.011	0.006	28.480	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.013	-0.029	30.355	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.041	0.002	29.325	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.876	-0.930	27.943	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.850	-0.908	25.952	-0.165	-0.165	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.810	0.884	24.279	0.133	0.133	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.954	0.979	23.693	0.202	0.202	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.032	-0.011	22.176	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.032	-0.007	19.351	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.047	0.020	18.434	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.010	0.005	18.301	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.926	0.968	15.627	0.261	0.261	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.023	0.029	14.173	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.840	0.867	13.664	0.485	0.485	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.037	-0.027	14.177	-0.091	-0.091	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.002	-0.014	5.551	0.036	0.036	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.029	0.008	9.148	-0.385	-0.385	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.001	0.003	9.931	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.961	-0.980	7.965	-1.427	-1.427	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.090	-0.051	4.931	-1.294	-1.162	-0.001	-0.003	-0.128	0.000
83	A	83	ARG	1	0.848	0.905	6.139	0.645	0.645	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.883	-0.941	6.208	-2.090	-2.090	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.835	-0.924	1.869	-28.600	-29.241	19.075	-9.673	-8.761	-0.102
86	A	86	ILE	0	-0.052	-0.021	3.993	2.357	2.538	-0.001	-0.040	-0.140	0.000
87	A	87	ILE	0	-0.012	-0.002	6.343	0.648	0.648	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.009	0.005	5.840	0.493	0.493	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.021	-0.006	5.800	0.226	0.226	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.012	-0.007	7.799	0.047	0.047	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.007	0.010	10.916	0.077	0.077	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.851	0.918	8.002	-0.968	-0.968	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.739	-0.845	11.439	0.155	0.155	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.019	0.016	13.199	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.019	-0.004	15.320	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.020	-0.023	16.631	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.038	-0.012	15.515	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.088	0.063	11.331	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.016	0.009	14.473	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.898	0.966	17.528	0.170	0.170	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.019	-0.033	12.601	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.041	-0.030	13.806	-0.114	-0.114	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.012	0.016	14.741	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.795	-0.896	15.206	-0.298	-0.298	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.011	0.008	9.884	0.012	0.012	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.835	-0.914	13.888	-0.706	-0.706	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.019	-0.021	16.733	0.035	0.035	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.007	-0.019	14.339	0.050	0.050	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.023	-0.013	13.071	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.013	0.018	17.135	0.039	0.039	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.004	-0.002	20.038	0.033	0.033	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.030	-0.026	16.089	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.819	-0.880	20.283	-0.460	-0.460	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.888	-0.928	22.321	-0.203	-0.203	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.032	0.027	23.164	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.059	-0.015	20.787	0.034	0.034	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.109	-0.063	25.805	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.099	0.039	26.737	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.049	-0.022	26.964	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.056	-0.033	29.313	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.850	-0.925	32.593	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.059	-0.004	31.628	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.018	-0.001	35.559	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.092	-0.047	39.102	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.067	0.053	42.475	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.881	0.923	45.000	0.067	0.067	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.856	-0.947	48.799	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.002	0.017	51.230	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.032	-0.004	54.241	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.015	-0.006	56.375	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.902	-0.936	58.724	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.057	-0.029	61.316	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.814	-0.891	61.625	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.030	-0.024	61.344	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.912	0.969	56.001	0.043	0.043	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.073	-0.041	52.782	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.024	-0.022	51.985	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.895	0.938	47.736	0.057	0.057	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.053	0.019	43.481	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.015	0.001	41.565	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.832	0.925	35.969	0.116	0.116	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.026	-0.021	36.857	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.074	0.038	32.417	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.049	-0.013	32.710	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.048	-0.037	32.404	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.022	-0.003	28.676	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.008	0.013	26.813	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.042	-0.035	27.053	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.011	-0.022	22.426	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.003	-0.003	23.796	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.010	-0.012	19.321	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.023	0.002	21.966	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.029	-0.002	19.563	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.053	-0.012	19.306	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.033	0.000	18.286	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.050	0.038	15.192	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.022	0.034	9.895	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.014	-0.002	15.533	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.006	-0.002	18.279	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.017	-0.014	17.460	0.028	0.028	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.019	0.010	15.290	0.024	0.024	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.839	0.901	19.095	0.174	0.174	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.002	0.011	22.148	0.024	0.024	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.032	-0.026	18.101	0.007	0.007	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.011	0.006	20.240	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.043	0.034	21.937	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.003	0.008	24.674	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.001	-0.005	20.658	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.018	0.014	24.715	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.016	-0.003	26.220	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.010	0.007	28.348	0.014	0.014	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.044	-0.027	27.900	0.025	0.025	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.029	-0.028	25.888	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.009	-0.004	22.764	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.020	0.002	23.665	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.020	0.011	18.197	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.837	0.923	21.026	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.018	0.043	16.828	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.845	-0.943	19.611	0.041	0.041	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.033	-0.019	18.009	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.064	-0.066	17.240	0.039	0.039	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.020	0.014	15.114	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.013	0.008	15.140	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.016	-0.005	8.319	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.061	-0.068	10.856	-0.142	-0.142	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.031	0.011	11.706	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.008	-0.022	13.671	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.039	-0.027	10.862	-0.086	-0.086	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.069	0.042	6.879	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.008	0.010	9.628	-0.147	-0.147	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.010	-0.014	12.935	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.902	0.967	7.811	0.794	0.794	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.015	0.003	11.254	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.032	-0.010	12.081	0.026	0.026	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.861	-0.923	12.285	-0.201	-0.201	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.046	-0.025	10.606	0.007	0.007	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.053	-0.023	13.146	0.025	0.025	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.032	-0.017	16.303	0.037	0.037	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.035	-0.005	18.354	0.029	0.029	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.032	-0.013	20.230	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.025	0.003	21.805	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.018	0.011	22.557	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.030	-0.009	23.145	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.029	0.016	17.362	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.050	-0.040	20.181	0.014	0.014	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.009	0.010	15.945	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.025	-0.019	19.007	0.029	0.029	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.041	0.024	15.087	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.036	-0.013	19.657	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.681	-0.815	22.670	0.063	0.063	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.053	0.021	25.328	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.832	0.920	27.110	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.815	-0.877	26.640	0.069	0.069	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.054	-0.024	26.546	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.021	0.021	30.027	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.806	-0.908	31.275	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.003	0.000	31.244	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.023	-0.019	25.334	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.054	-0.022	29.922	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.018	0.001	33.280	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.022	0.032	32.856	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.051	0.015	34.968	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.069	-0.036	32.466	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.007	0.016	30.654	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.936	0.957	32.719	0.062	0.062	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.024	0.012	30.060	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.008	0.005	30.261	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.008	-0.011	26.264	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.022	-0.006	27.204	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.052	0.028	25.112	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.021	0.009	26.343	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.009	-0.007	28.563	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.158	0.060	31.942	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.029	0.000	35.341	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.029	0.012	30.804	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.075	0.039	33.871	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.887	0.935	34.679	0.043	0.043	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.042	-0.020	34.959	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.020	0.000	31.099	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.010	-0.003	35.540	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.863	-0.896	38.274	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.001	-0.009	36.590	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.008	-0.013	35.964	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.024	0.012	38.058	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.753	0.862	41.362	0.024	0.024	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.043	-0.020	39.370	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.063	-0.025	41.017	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.800	0.909	34.836	0.043	0.043	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.816	0.877	34.781	0.090	0.090	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.015	-0.027	33.433	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.036	0.043	30.065	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.032	-0.023	30.183	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.773	-0.851	27.449	-0.149	-0.149	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.037	-0.037	29.934	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.027	0.016	31.694	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.048	0.003	32.265	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.008	0.006	32.975	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.002	-0.020	31.563	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.010	0.021	35.194	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.007	-0.011	34.132	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.021	0.010	37.733	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.025	-0.021	39.849	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.009	-0.008	42.478	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.005	-0.018	45.936	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.777	-0.851	47.328	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.039	-0.008	42.563	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.879	-0.928	40.899	-0.108	-0.108	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.051	0.008	40.907	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.851	-0.917	38.913	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.872	0.935	36.043	0.135	0.135	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.018	0.018	35.699	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.026	-0.014	35.598	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.824	-0.907	31.948	-0.164	-0.164	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.031	-0.019	31.576	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.025	0.019	31.542	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.024	-0.011	29.046	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.018	-0.005	23.906	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.189	0.086	26.461	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.799	1.028	27.541	0.095	0.095	0.000	0.000	0.000	0.000
280	A	280	PHE	0	-0.057	-0.019	26.473	0.007	0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.027	22.229	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.095	-0.081	21.967	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	283	GLN	0	-0.099	0.107	22.267	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.085	-0.340	23.136	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.018	0.158	25.030	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.007	-0.010	22.536	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	CYS	0	-0.054	-0.028	24.777	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.022	0.011	27.357	0.015	0.015	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.014	-0.021	27.178	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.033	0.030	29.541	0.007	0.007	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.043	-0.010	32.461	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.777	0.865	34.474	0.074	0.074	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.041	-0.020	34.962	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.002	0.011	38.983	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.005	-0.002	41.675	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	296	HIS	0	0.031	0.017	44.264	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.052	-0.045	47.693	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.856	-0.929	50.232	-0.054	-0.054	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.006	0.004	44.898	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.016	-0.005	45.103	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.863	-0.955	44.956	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.867	-0.917	44.219	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	303	PHE	0	0.040	0.003	37.453	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.016	0.008	40.486	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.903	-0.925	40.528	-0.063	-0.063	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.780	0.876	39.124	0.086	0.086	0.000	0.000	0.000	0.000
307	A	307	PHE	0	0.011	-0.006	34.127	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	THR	0	-0.028	-0.048	35.801	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	ALA	0	-0.015	-0.008	36.444	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.828	0.908	29.410	0.151	0.151	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.031	0.004	31.754	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.889	0.949	31.525	0.058	0.058	0.000	0.000	0.000	0.000
313	A	313	GLN	0	-0.059	-0.019	31.241	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.046	-0.007	27.110	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	315	PRO	0	0.014	0.012	23.682	0.012	0.012	0.000	0.000	0.000	0.000
316	A	316	TYR	0	0.044	0.023	24.012	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.007	-0.006	22.327	0.006	0.006	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.817	-0.883	15.958	-0.041	-0.041	0.000	0.000	0.000	0.000
319	A	319	GLN	0	0.032	0.013	13.422	0.005	0.005	0.000	0.000	0.000	0.000
320	A	320	THR	0	-0.075	-0.065	11.890	-0.071	-0.071	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.871	-0.920	13.206	-0.363	-0.363	0.000	0.000	0.000	0.000
322	A	322	PRO	0	-0.020	-0.029	14.171	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.887	0.933	16.172	0.283	0.283	0.000	0.000	0.000	0.000
324	A	324	THR	0	-0.016	0.004	18.792	0.039	0.039	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.052	-0.002	20.021	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.005	-0.005	22.363	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	GLY	0	0.048	0.025	20.059	0.007	0.007	0.000	0.000	0.000	0.000
328	A	328	PRO	0	-0.062	-0.024	19.025	0.005	0.005	0.000	0.000	0.000	0.000
329	A	329	LEU	0	0.006	0.001	21.513	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.011	0.001	19.023	0.016	0.016	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.013	-0.009	21.206	0.020	0.020	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.751	-0.849	23.871	0.029	0.029	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.950	0.967	26.414	-0.038	-0.038	0.000	0.000	0.000	0.000
334	A	334	GLN	0	-0.022	-0.007	25.884	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.017	0.024	25.998	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.898	-0.941	29.695	0.012	0.012	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.938	0.967	31.624	0.010	0.010	0.000	0.000	0.000	0.000
338	A	338	ALA	0	-0.011	0.002	31.019	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.009	-0.013	32.866	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.925	-0.956	35.301	-0.008	-0.008	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.027	-0.013	36.057	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	ILE	0	-0.027	-0.010	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.865	-0.949	38.486	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.038	-0.001	41.112	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.023	0.006	41.287	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.855	0.938	39.991	0.021	0.021	0.000	0.000	0.000	0.000
347	A	347	THR	0	-0.081	-0.046	44.407	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	ASP	-1	-0.870	-0.914	45.915	-0.025	-0.025	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.054	-0.012	47.648	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.065	-0.025	43.555	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.911	-0.946	44.850	-0.042	-0.042	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.027	-0.028	38.266	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.028	0.029	40.763	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.056	-0.034	35.287	0.000	0.000	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.857	-0.930	37.468	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.021	-0.006	33.451	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.888	0.932	31.085	0.035	0.035	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.851	0.886	27.960	-0.032	-0.032	0.000	0.000	0.000	0.000
359	A	359	VAL	0	-0.053	-0.027	26.809	0.005	0.005	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.046	0.029	25.783	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	ASN	0	0.022	-0.004	22.576	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.012	-0.001	22.737	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.039	-0.007	25.320	0.006	0.006	0.000	0.000	0.000	0.000
364	A	364	THR	0	-0.022	-0.009	27.784	-0.008	-0.008	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.026	-0.005	28.661	0.006	0.006	0.000	0.000	0.000	0.000
366	A	366	TYR	0	-0.003	0.018	31.246	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	VAL	0	-0.022	-0.017	34.761	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	368	PHE	0	0.030	0.017	37.190	0.004	0.004	0.000	0.000	0.000	0.000
369	A	369	VAL	0	-0.024	-0.020	40.353	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	370	GLY	0	0.019	0.015	43.102	0.003	0.003	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.032	-0.006	43.419	0.003	0.003	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.823	-0.921	45.386	-0.043	-0.043	0.000	0.000	0.000	0.000
373	A	373	ASN	0	0.061	0.036	43.821	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	374	ASN	0	-0.059	-0.022	44.439	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.009	-0.013	43.727	0.004	0.004	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.815	0.868	42.259	0.022	0.022	0.000	0.000	0.000	0.000
377	A	377	ILE	0	0.019	0.014	38.353	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.030	0.005	38.465	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	379	GLN	0	0.038	0.010	39.132	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.068	-0.039	35.839	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.844	-0.914	32.338	-0.070	-0.070	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.058	-0.039	31.663	0.006	0.006	0.000	0.000	0.000	0.000
383	A	383	PHE	0	-0.051	-0.030	22.650	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ALA	0	0.063	0.030	27.337	0.007	0.007	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.016	0.009	27.024	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.012	-0.007	29.346	0.004	0.004	0.000	0.000	0.000	0.000
387	A	387	ALA	0	-0.013	0.001	33.076	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	388	THR	0	0.050	0.019	35.156	0.007	0.007	0.000	0.000	0.000	0.000
389	A	389	ILE	0	-0.033	-0.005	38.037	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.014	-0.004	41.198	0.004	0.004	0.000	0.000	0.000	0.000
391	A	391	LYS	1	0.870	0.952	44.314	0.050	0.050	0.000	0.000	0.000	0.000
392	A	392	ALA	0	0.053	0.032	47.475	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	GLY	0	-0.001	-0.014	49.161	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	SER	0	-0.068	-0.037	51.541	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.761	-0.886	49.048	-0.069	-0.069	0.000	0.000	0.000	0.000
396	A	396	GLN	0	-0.051	-0.041	48.779	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	397	GLU	-1	-0.826	-0.901	49.924	-0.051	-0.051	0.000	0.000	0.000	0.000
398	A	398	ALA	0	0.018	0.010	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.012	-0.006	44.355	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	400	ASP	-1	-0.844	-0.926	45.902	-0.056	-0.056	0.000	0.000	0.000	0.000
401	A	401	MET	0	-0.062	-0.042	45.378	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.038	-0.018	41.774	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	ASN	0	0.045	0.004	42.005	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	404	ASP	-1	-0.975	-0.961	44.075	-0.049	-0.049	0.000	0.000	0.000	0.000
405	A	405	THR	0	-0.008	-0.005	39.846	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	GLU	-1	-0.980	-0.991	39.845	-0.045	-0.045	0.000	0.000	0.000	0.000
407	A	407	TYR	0	-0.051	-0.039	37.835	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	GLY	0	0.099	0.063	37.558	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	LEU	0	-0.071	-0.022	30.582	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	SER	0	-0.002	-0.037	32.029	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	411	SER	0	0.073	0.042	34.558	0.006	0.006	0.000	0.000	0.000	0.000
412	A	412	ALA	0	-0.026	-0.002	34.888	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	413	VAL	0	0.026	0.023	37.012	0.007	0.007	0.000	0.000	0.000	0.000
414	A	414	PHE	0	-0.005	-0.002	35.073	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	415	THR	0	-0.021	-0.044	41.116	0.006	0.006	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.002	-0.001	43.627	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.903	-0.938	45.884	-0.079	-0.079	0.000	0.000	0.000	0.000
418	A	418	LEU	0	0.018	-0.014	42.395	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	419	GLU	-1	-0.940	-0.959	45.535	-0.078	-0.078	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.805	0.881	48.193	0.072	0.072	0.000	0.000	0.000	0.000
421	A	421	GLY	0	0.016	-0.007	44.180	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	GLU	-1	-0.871	-0.915	43.820	-0.092	-0.092	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.829	0.890	44.879	0.081	0.081	0.000	0.000	0.000	0.000
424	A	424	PHE	0	-0.010	-0.006	45.944	0.003	0.003	0.000	0.000	0.000	0.000
425	A	425	ALA	0	0.020	0.016	41.726	0.001	0.001	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.080	-0.037	43.226	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	GLN	0	-0.049	-0.015	45.565	0.005	0.005	0.000	0.000	0.000	0.000
428	A	428	ILE	0	-0.020	0.004	40.957	0.003	0.003	0.000	0.000	0.000	0.000
429	A	429	ASP	-1	-0.930	-0.952	42.787	-0.071	-0.071	0.000	0.000	0.000	0.000
430	A	430	SER	0	-0.025	-0.019	37.566	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.063	-0.014	36.655	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	MET	0	-0.037	-0.017	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	433	THR	0	0.013	-0.001	36.098	0.004	0.004	0.000	0.000	0.000	0.000
434	A	434	HIS	0	-0.033	-0.019	32.081	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	435	VAL	0	0.011	-0.008	36.373	0.006	0.006	0.000	0.000	0.000	0.000
436	A	436	ASN	0	-0.093	-0.065	37.746	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.892	-0.954	31.579	-0.196	-0.196	0.000	0.000	0.000	0.000
438	A	438	GLN	0	-0.009	0.009	26.611	0.014	0.014	0.000	0.000	0.000	0.000
439	A	461	ASN	0	0.003	-0.017	28.756	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	462	PRO	0	0.016	0.003	31.783	0.002	0.002	0.000	0.000	0.000	0.000
441	A	463	TRP	0	0.038	0.010	29.419	0.006	0.006	0.000	0.000	0.000	0.000
442	A	464	VAL	0	0.050	0.038	28.070	0.006	0.006	0.000	0.000	0.000	0.000
443	A	465	VAL	0	0.002	-0.012	31.546	0.003	0.003	0.000	0.000	0.000	0.000
444	A	466	GLU	-1	-0.840	-0.875	32.864	-0.099	-0.099	0.000	0.000	0.000	0.000
445	A	467	GLU	-1	-0.898	-0.941	31.905	-0.121	-0.121	0.000	0.000	0.000	0.000
446	A	468	PHE	0	-0.001	0.003	27.186	0.008	0.008	0.000	0.000	0.000	0.000
447	A	469	THR	0	-0.049	-0.036	31.771	0.003	0.003	0.000	0.000	0.000	0.000
448	A	470	VAL	0	-0.031	-0.002	34.725	0.005	0.005	0.000	0.000	0.000	0.000
449	A	471	THR	0	0.058	0.027	38.246	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	472	LYS	1	0.899	0.956	41.409	0.061	0.061	0.000	0.000	0.000	0.000
451	A	473	TRP	0	0.038	0.019	43.601	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	474	ILE	0	-0.048	-0.035	46.056	0.003	0.003	0.000	0.000	0.000	0.000
453	A	475	SER	0	0.026	0.019	49.645	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	476	ILE	0	-0.052	-0.029	52.436	0.001	0.001	0.000	0.000	0.000	0.000
455	A	477	GLN	0	0.046	0.007	55.195	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	478	LYS	1	0.897	0.960	57.119	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)